N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide

C19H21BrN4O4 — CID 6876208

IUPACN-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
SMILESCOc1cc(/C=N/NC(N)=O)ccc1OCC(=O)Nc1cc(C)c(C)cc1Br
InChIInChI=1S/C19H21BrN4O4/c1-11-6-14(20)15(7-12(11)2)23-18(25)10-28-16-5-4-13(8-17(16)27-3)9-22-24-19(21)26/h4-9H,10H2,1-3H3,(H,23,25)(H3,21,24,26)/b22-9+
InChIKeyBHSFMUOWSFMUBX-LSFURLLWSA-N
MW449.31 g/mol
LogP3.09
Rot. Bonds7

About N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide

N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide (PubChem CID 6876208) has the molecular formula C19H21BrN4O4 and a molecular weight of 449.31 g/mol. Its IUPAC name is N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
PubChem CID6876208
Molecular FormulaC19H21BrN4O4
Molecular Weight449.31 g/mol
Exact Mass448.07
IUPAC NameN-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
SMILESCOc1cc(/C=N/NC(N)=O)ccc1OCC(=O)Nc1cc(C)c(C)cc1Br
InChIInChI=1S/C19H21BrN4O4/c1-11-6-14(20)15(7-12(11)2)23-18(25)10-28-16-5-4-13(8-17(16)27-3)9-22-24-19(21)26/h4-9H,10H2,1-3H3,(H,23,25)(H3,21,24,26)/b22-9+
InChIKeyBHSFMUOWSFMUBX-LSFURLLWSA-N
XLogP3.09
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide?
The IUPAC name of N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide (CID 6876208) is N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide.
What is the SMILES notation for N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide?
The canonical SMILES for N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide is COc1cc(/C=N/NC(N)=O)ccc1OCC(=O)Nc1cc(C)c(C)cc1Br.
What is the InChIKey of N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide?
The InChIKey is BHSFMUOWSFMUBX-LSFURLLWSA-N. The full InChI is InChI=1S/C19H21BrN4O4/c1-11-6-14(20)15(7-12(11)2)23-18(25)10-28-16-5-4-13(8-17(16)27-3)9-22-24-19(21)26/h4-9H,10H2,1-3H3,(H,23,25)(H3,21,24,26)/b22-9+.
What are the key properties of N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide?
N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide has a molecular weight of 449.31 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,5-dimethylphenyl)-2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 6876208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).